ChemSpider 2D Image | 8-(2,4-Dimethylphenyl)-1,7-dimethyl-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C24H30N6O2

8-(2,4-Dimethylphenyl)-1,7-dimethyl-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC24H30N6O2
  • Average mass434.534 Da
  • Monoisotopic mass434.243011 Da
  • ChemSpider ID4985252

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(2,4-dimethylphenyl)-1,7-dimethyl-3-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
8-(2,4-Dimethylphenyl)-1,7-dimethyl-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(2,4-Dimethylphenyl)-1,7-dimethyl-3-[2-(1-piperidinyl)ethyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(2,4-Diméthylphényl)-1,7-diméthyl-3-[2-(1-pipéridinyl)éthyl]-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
8-(2,4-dimethylphenyl)-1,7-dimethyl-3-(2-(piperidin-1-yl)ethyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
8-(2,4-dimethylphenyl)-1,7-dimethyl-3-[2-(piperidin-1-yl)ethyl]-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
878727-49-2 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13029660 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 561.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.5±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 124.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.65
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 32.97
ACD/KOC (pH 7.4): 177.26
Polar Surface Area: 66 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 325.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-016  (Modified Grain method)
    Subcooled liquid VP: 2.82E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1979
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40705 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.514E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -18.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4999
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7618  (months      )
   Biowin4 (Primary Survey Model) :   2.7287  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3073
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3635
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.76E-011 Pa (2.82E-013 mm Hg)
  Log Koa (Koawin est  ): 22.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E+004 
       Octanol/air (Koa) model:  1.54E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4843 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.315E+004
      Log Koc:  4.119 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.889 (BCF = 774.4)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.849E+016  hours   (2.854E+015 days)
    Half-Life from Model Lake : 7.471E+017  hours   (3.113E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.52e-007       2.13         1000       
   Water     7.28            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 3.19e+003 hr

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